LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-394-g75f86a68a7-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 2d NEMD simulation

units           lj
atom_style      atomic
dimension       2

lattice         sq2 0.8442
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
region          box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box      2 box
Created triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 160 atoms
  using lattice units in triclinic box = (0 0 -0.76959516) to (15.391903 12.313523 0.76959516) with tilt (0 0 0)
  create_atoms CPU = 0.000 seconds
mass            * 1.0

velocity        all create 1.44 87287 loop geom

region          slice block 4 6 INF INF INF INF
set             region slice type 2
Setting atom values ...
  40 settings made for type

pair_style      lj/cut 4.0
pair_coeff      * * 1.0 1.0

neighbor        0.3 bin
neigh_modify    delay 0 every 1

fix             1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix             2 all deform 1 xy erate 0.01 remap v

#dump           1 all custom 500 dump.nemd id type x y z

#dump           2 all image 100 image.*.jpg type type adiam 1.2
#dump_modify    2 pad 5

#dump           3 all movie 100 movie.mpg type type adiam 1.2
#dump_modify    3 pad 5

thermo          50

run             1000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.3
  ghost atom cutoff = 4.3
  binsize = 2.15, bins = 8 6 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton/tri
      stencil: half/bin/2d/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1.44          -2.6548731      0             -1.2238731      1.9354912      189.52855    
        50   0.97904822    -2.1934929      0             -1.2205637      5.0001562      189.52855    
       100   0.96423603    -2.1711413      0             -1.2129318      5.3040025      189.52855    
       150   0.96430794    -2.153062       0             -1.194781       5.3988945      189.52855    
       200   1.056585      -2.2379316      0             -1.1879503      5.0007883      189.52855    
       250   1.0183256     -2.1921531      0             -1.1801921      5.5370076      189.52855    
       300   0.96855552    -2.140465       0             -1.177963       5.7188412      189.52855    
       350   1.0115567     -2.1883272      0             -1.1830927      5.4437104      189.52855    
       400   0.93743103    -2.1230826      0             -1.1915105      5.7059909      189.52855    
       450   1.1120368     -2.3041274      0             -1.1990408      4.646396       189.52855    
       500   0.99611106    -2.2039016      0             -1.2140162      5.1526658      189.52855    
       550   1.1075519     -2.3349751      0             -1.2343453      4.0671355      189.52855    
       600   1.0550783     -2.3126484      0             -1.2641644      4.5423735      189.52855    
       650   0.98516169    -2.2664919      0             -1.2874875      4.8365475      189.52855    
       700   0.97899201    -2.2815136      0             -1.3086403      4.5415389      189.52855    
       750   1.0107776     -2.3375258      0             -1.3330656      4.3655082      189.52855    
       800   0.97711804    -2.3221241      0             -1.3511131      4.2153988      189.52855    
       850   0.8984454     -2.258341       0             -1.3655108      4.6759265      189.52855    
       900   0.85409237    -2.2157566      0             -1.3670024      5.0180073      189.52855    
       950   0.90195434    -2.2500988      0             -1.3537817      4.8189466      189.52855    
      1000   1.0047283     -2.3359434      0             -1.3374947      4.0788763      189.52855    
Loop time of 0.0331477 on 1 procs for 1000 steps with 160 atoms

Performance: 13032596.122 tau/day, 30168.047 timesteps/s, 4.827 Matom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.017584   | 0.017584   | 0.017584   |   0.0 | 53.05
Neigh   | 0.0080996  | 0.0080996  | 0.0080996  |   0.0 | 24.43
Comm    | 0.0010864  | 0.0010864  | 0.0010864  |   0.0 |  3.28
Output  | 9.9819e-05 | 9.9819e-05 | 9.9819e-05 |   0.0 |  0.30
Modify  | 0.0057062  | 0.0057062  | 0.0057062  |   0.0 | 17.21
Other   |            | 0.0005715  |            |       |  1.72

Nlocal:            160 ave         160 max         160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            271 ave         271 max         271 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3881 ave        3881 max        3881 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3881
Ave neighs/atom = 24.25625
Neighbor list builds = 106
Dangerous builds = 0
Total wall time: 0:00:00
